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100957-85-5,MFCD02090479
Catalog No.:AA00037Z
100957-85-5 | 1-Benzyl-3-(tert-butyl)-1h-pyrazole-5-carboxylic acid
Pack Size
Purity
Availability
Price(USD)
Quantity
  
1g
in stock  
$99.00   $69.00
- +
5g
in stock  
$361.00   $253.00
- +
10g
in stock  
$578.00   $405.00
- +
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Technical Information
Catalog Number:
AA00037Z
Chemical Name:
1-Benzyl-3-(tert-butyl)-1h-pyrazole-5-carboxylic acid
CAS Number:
100957-85-5
Molecular Formula:
C15H18N2O2
Molecular Weight:
258.3156
MDL Number:
MFCD02090479
IUPAC Name:
2-benzyl-5-tert-butylpyrazole-3-carboxylic acid
InChI:
InChI=1S/C15H18N2O2/c1-15(2,3)13-9-12(14(18)19)17(16-13)10-11-7-5-4-6-8-11/h4-9H,10H2,1-3H3,(H,18,19)
InChI Key:
IJXYLILRNVOJNF-UHFFFAOYSA-N
SMILES:
OC(=O)c1cc(nn1Cc1ccccc1)C(C)(C)C
Properties
Computed Properties
 
Complexity:
319  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
258.137g/mol
Formal Charge:
0
Heavy Atom Count:
19  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
258.321g/mol
Monoisotopic Mass:
258.137g/mol
Rotatable Bond Count:
4  
Topological Polar Surface Area:
55.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4  

Synonyms
 
100957-85-5 
1-BENZYL-3-(TERT-BUTYL)-1H-PYRAZOLE-5-CARBOXYLIC ACID 
Oprea1_179229 
SCHEMBL3069753 
CTK0H3388 
HMS566M01 
KS-00003GVX 
DTXSID20372534 
ZINC121898 
ZX-AT003187 
7298AC 
CCG-54912 
1-benzyl-3-tert-butyl-1H-pyrazole-5-carboxylic acid 
MFCD02090479 
SBB102038 
AKOS015908813 
AS-5155 
MCULE-6070040189 
OR29676 
AJ-11775 
AK-55647 
RT-006198 
FT-0607393 
2-benzyl-5-tert-butylpyrazole-3-carboxylic acid 
K-0203 
3-(tert-butyl)-1-benzylpyrazole-5-carboxylic acid 
SR-01000643973-1 
2-benzyl-5-tert-butyl-2h-pyrazole-3-carboxylic acid 
I14-34826 
1-Benzyl-3-(tert-butyl)-1H-pyrazole-5-carboxylic acid, AldrichCPR 
1H-Pyrazole-5-carboxylic acid, 3-(1,1-dimethylethyl)-1-(phenylmethyl)- 
C15H18N2O2 
CID2744515 
1H-Pyrazole-5-carboxylicacid, 3-(1,1-dimethylethyl)-1-(phenylmethyl)- 
Maybridge1_008889 
AC1MCIBR 
AC1Q1MDC 
AC1Q1MDD 
ACMC-1C9LV 
Literature
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